An algorithm to find minimum free-energy paths using umbrella integration.

@article{Bohner2012AnAT,
  title={An algorithm to find minimum free-energy paths using umbrella integration.},
  author={Matthias Ulrich Bohner and Johannes K{\"a}stner},
  journal={The Journal of chemical physics},
  year={2012},
  volume={137 3},
  pages={034105}
}
The calculation of free-energy barriers by umbrella sampling and many other methods is hampered by the necessity for an a priori choice of the reaction coordinate along which to sample. We avoid this problem by providing a method to search for saddle points on the free-energy surface in many coordinates. The necessary gradients and Hessians of the free energy are obtained by multidimensional umbrella integration. We construct the minimum free-energy path by following the gradient down to minima… CONTINUE READING

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